3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C30H24F3N7O — CID 25152446

IUPAC3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCNCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H24F3N7O/c1-17-3-5-21(11-25(17)18-4-6-24-26-13-35-15-36-28(26)39-27(24)9-18)38-29(41)19-7-20(30(31,32)33)10-23(8-19)40-14-22(12-34-2)37-16-40/h3-11,13-16,34H,12H2,1-2H3,(H,38,41)(H,35,36,39)
InChIKeyXQBGAVZDWFVFAQ-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.26
Rot. Bonds6

About 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25152446) has the molecular formula C30H24F3N7O and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25152446
Molecular FormulaC30H24F3N7O
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Name3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCNCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C30H24F3N7O/c1-17-3-5-21(11-25(17)18-4-6-24-26-13-35-15-36-28(26)39-27(24)9-18)38-29(41)19-7-20(30(31,32)33)10-23(8-19)40-14-22(12-34-2)37-16-40/h3-11,13-16,34H,12H2,1-2H3,(H,38,41)(H,35,36,39)
InChIKeyXQBGAVZDWFVFAQ-UHFFFAOYSA-N
XLogP6.26
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25152446) is 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is CNCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5c(c4)[nH]c4ncncc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XQBGAVZDWFVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O/c1-17-3-5-21(11-25(17)18-4-6-24-26-13-35-15-36-28(26)39-27(24)9-18)38-29(41)19-7-20(30(31,32)33)10-23(8-19)40-14-22(12-34-2)37-16-40/h3-11,13-16,34H,12H2,1-2H3,(H,38,41)(H,35,36,39).
What are the key properties of 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 555.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25152446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).